6-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid

C29H29ClFN3O4 — CID 162661568

About 6-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid

6-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid (PubChem CID 162661568) has the molecular formula C29H29ClFN3O4 and a molecular weight of 538.02 g/mol. Its IUPAC name is 6-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid
• PubChem CID: 162661568
• Molecular Formula: C29H29ClFN3O4
• Molecular Weight: 538.02 g/mol
• Exact Mass: 537.18
• IUPAC Name: 6-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid
• SMILES: Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccccc5Cl)noc4C4CC4)CC3)cc21
• InChI: InChI=1S/C29H29ClFN3O4/c1-33-15-22(28(35)36)20-9-8-19(14-25(20)33)34-12-10-29(31,11-13-34)17-37-16-23-26(21-4-2-3-5-24(21)30)32-38-27(23)18-6-7-18/h2-5,8-9,14-15,18H,6-7,10-13,16-17H2,1H3,(H,35,36)
• InChIKey: KIUWWCSNFRFIAX-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 80.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.02
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid?

The IUPAC name of 6-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid (CID 162661568) is 6-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid.

What is the SMILES notation for 6-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid?

The canonical SMILES for 6-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid is Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccccc5Cl)noc4C4CC4)CC3)cc21.

What is the InChIKey of 6-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid?

The InChIKey is KIUWWCSNFRFIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O4/c1-33-15-22(28(35)36)20-9-8-19(14-25(20)33)34-12-10-29(31,11-13-34)17-37-16-23-26(21-4-2-3-5-24(21)30)32-38-27(23)18-6-7-18/h2-5,8-9,14-15,18H,6-7,10-13,16-17H2,1H3,(H,35,36).

What are the key properties of 6-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid?

6-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid has a molecular weight of 538.02 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 162661568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).